N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide

C29H58N2O4 — CID 87652764

IUPACN,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide
SMILESCCCC(O)(CCC)[C@H](NC(=O)C(C)(C)C(=O)N[C@H](C(C)(C)C)C(O)(CCC)CCC)C(C)(C)C
InChIInChI=1S/C29H58N2O4/c1-13-17-28(34,18-14-2)21(25(5,6)7)30-23(32)27(11,12)24(33)31-22(26(8,9)10)29(35,19-15-3)20-16-4/h21-22,34-35H,13-20H2,1-12H3,(H,30,32)(H,31,33)/t21-,22-/m1/s1
InChIKeyMHBNUVBBOQYHIG-FGZHOGPDSA-N
MW498.79 g/mol
LogP5.74
Rot. Bonds14

About N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide

N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide (PubChem CID 87652764) has the molecular formula C29H58N2O4 and a molecular weight of 498.79 g/mol. Its IUPAC name is N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide
PubChem CID87652764
Molecular FormulaC29H58N2O4
Molecular Weight498.79 g/mol
Exact Mass498.44
IUPAC NameN,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide
SMILESCCCC(O)(CCC)[C@H](NC(=O)C(C)(C)C(=O)N[C@H](C(C)(C)C)C(O)(CCC)CCC)C(C)(C)C
InChIInChI=1S/C29H58N2O4/c1-13-17-28(34,18-14-2)21(25(5,6)7)30-23(32)27(11,12)24(33)31-22(26(8,9)10)29(35,19-15-3)20-16-4/h21-22,34-35H,13-20H2,1-12H3,(H,30,32)(H,31,33)/t21-,22-/m1/s1
InChIKeyMHBNUVBBOQYHIG-FGZHOGPDSA-N
XLogP5.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(4-ethyl-4-hydroxy-2,2-dimethylhexan-3-yl)oxamide
CID 23141081
N,N'-bis(2-benzyl-2-hydroxy-4,4-dimethyl-1-phenylpentan-3-yl)-2,2-dimethylpropanediamide
CID 23140904
N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide
CID 87652824
2,2-dimethyl-N,N'-di(propan-2-yl)propanediamide
CID 108957169
2,2-dimethyl-N-propan-2-yl-N'-propylpropanediamide
CID 108956970
2-amino-N-(1-methoxy-3-methylbutan-2-yl)-2-methylpentanamide
CID 65049075
2-methyl-N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]-2-sulfanylpropanamide
CID 165173028
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methylpentanamide
CID 106345053
2-butyl-2-methyl-N-(5-methylnonan-4-yl)hexanamide
CID 170184145
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2,2-dimethylpropanamide
CID 39086823
2-cyanopentan-2-ylcarbamic acid;2-methylpropan-2-ol
CID 121434520
2,2-dimethyl-N'-propan-2-yl-N,N-dipropylpropanediamide
CID 108957255

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide?
The IUPAC name of N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide (CID 87652764) is N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide?
The canonical SMILES for N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide is CCCC(O)(CCC)[C@H](NC(=O)C(C)(C)C(=O)N[C@H](C(C)(C)C)C(O)(CCC)CCC)C(C)(C)C.
What is the InChIKey of N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide?
The InChIKey is MHBNUVBBOQYHIG-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H58N2O4/c1-13-17-28(34,18-14-2)21(25(5,6)7)30-23(32)27(11,12)24(33)31-22(26(8,9)10)29(35,19-15-3)20-16-4/h21-22,34-35H,13-20H2,1-12H3,(H,30,32)(H,31,33)/t21-,22-/m1/s1.
What are the key properties of N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide?
N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide has a molecular weight of 498.79 g/mol, XLogP of 5.74, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 87652764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).